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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010542
_chemical_name_systematic          'Barium sulfate'
_chemical_formula_structural       'Ba S O4'
_chemical_formula_sum              'Ba O4 S'
_publ_section_title
;
The Crystal Structures of Barytes, Celestine and Anglesite
;
loop_
_publ_author_name                  'James, R W'
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences (76,1906-)
;
_journal_coden_ASTM                PRLAAZ
_journal_volume                    109
_journal_year                      1925
_journal_page_first                598
_journal_page_last                 620
_cell_length_a                     8.85
_cell_length_b                     5.43
_cell_length_c                     7.13
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       342.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  S6+    6.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   4 c 0.318 0.25 0.3388 1.  0 d
  S1    S6+    4 c 0.432 0.25 -0.1386 1.  0 d
  O1    O2-    4 c -1. -1. -1. 4.  0 dum
_cod_database_code 1010542
_journal_paper_doi 10.1098/rspa.1925.0148